4BB3
Isopenicillin N synthase with the dipeptide substrate analogue AhC
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-04-28 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.508, 71.202, 100.884 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.280 - 1.400 |
| R-factor | 0.17265 |
| Rwork | 0.172 |
| R-free | 0.18836 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bk0 |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.133 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.440 | 1.470 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.060 | 0.410 |
| Number of reflections | 66412 | |
| <I/σ(I)> | 14.7 | 3.3 |
| Completeness [%] | 99.2 | 95.1 |
| Redundancy | 4.4 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5) |
